Information card for entry 4131223

Structure parameters

• Common name: Th@C82/NiOEP/1.5bz/CS2
• Formula: C128 H53 I0 N4 Ni O0 S2 Th
• Calculated formula: C128 H53 N4 Ni S2 Th0.9472
• Title of publication: Unique Four-Electron Metal-to-Cage Charge Transfer of Th to a C₈₂ Fullerene Cage: Complete Structural Characterization of Th@C_3v(8)-C₈₂.
• Authors of publication: Wang, Yaofeng; Morales-Martínez, Roser; Zhang, Xingxing; Yang, Wei; Wang, Yaxing; Rodríguez-Fortea, Antonio; Poblet, Josep M.; Feng, Lai; Wang, Shuao; Chen, Ning
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 14
• Pages of publication: 5110 - 5116
• a: 27.1225 ± 0.0006 Å
• b: 17.0996 ± 0.0005 Å
• c: 17.6908 ± 0.0004 Å
• α: 90°
• β: 106.759 ± 0.001°
• γ: 90°
• Cell volume: 7856.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No